Detailed information for compound 1584364

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.776 | Formula: C16H16ClFN4O
  • H donors: 0 H acceptors: 2 LogP: 2.65 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)F)Cn1cnc2c(c1=O)cnn2C(C)(C)C
  • InChi: 1S/C16H16ClFN4O/c1-16(2,3)22-14-12(7-20-22)15(23)21(9-19-14)8-10-4-5-11(17)6-13(10)18/h4-7,9H,8H2,1-3H3
  • InChiKey: JZCXDGIOMQGTIG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica type A flavoprotein, putative 0.0022 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0022 0 0.5
Trypanosoma cruzi p450 reductase, putative 0.0057 0.2863 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0057 0.2863 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0029 0.0562 0.0151
Brugia malayi FAD binding domain containing protein 0.0057 0.2863 0.2863
Treponema pallidum flavodoxin 0.0022 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0028 0.0527 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0057 0.2863 1
Trichomonas vaginalis sulfite reductase, putative 0.0057 0.2863 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0057 0.2863 1
Chlamydia trachomatis sulfite reductase 0.0035 0.1089 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0022 0 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0028 0.0527 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0057 0.2863 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0057 0.2863 1
Entamoeba histolytica type A flavoprotein, putative 0.0022 0 0.5
Brugia malayi FAD binding domain containing protein 0.0035 0.1089 0.1089
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0057 0.2863 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0057 0.2863 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0057 0.2863 1
Giardia lamblia Hypothetical protein 0.005 0.2336 0.5
Plasmodium vivax flavodoxin domain containing protein 0.005 0.2336 0.8159
Giardia lamblia Nitric oxide synthase, inducible 0.005 0.2336 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0057 0.2863 1
Leishmania major p450 reductase, putative 0.0057 0.2863 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0057 0.2863 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0035 0.1089 0.1089
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0057 0.2863 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0057 0.2863 1
Entamoeba histolytica type A flavoprotein, putative 0.0022 0 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.005 0.2336 0.8159
Leishmania major cytochrome P450 reductase, putative 0.005 0.2336 0.8159
Loa Loa (eye worm) hypothetical protein 0.0057 0.2863 0.2863
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0057 0.2863 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0057 0.2863 1
Brugia malayi flavodoxin family protein 0.0057 0.2863 0.2863
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0035 0.1089 0.2407
Loa Loa (eye worm) FAD binding domain-containing protein 0.0057 0.2863 0.2863
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0057 0.2863 1
Schistosoma mansoni cytochrome P450 reductase 0.0057 0.2863 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.